|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Non-equilibrium Features of Grain Boundaries
||A New Mathematical Framework for Simulation of Grain Growth
||Mary Comer, Shruthi Kubatur
|On-Site Speaker (Planned)
We present a mathematical framework for simulation of systems that are very slow to reach equilibrium, and then illustrate the method in simulating abnormal grain growth. A materials system may not be in equilibrium, according to Callen in his seminal text on thermodynamics, because it might be temporarily trapped in a set of atypical states with a rate of transition that “may be so slow that a macroscopic measurement does not yield a proper average over all possible atomic states.” We propose that the appropriate math for this phenomenon comes from the area of probability theory known as large deviations, which deals with the rate of convergence of a system to its mean behavior. We describe a simulation method, supported by large deviations theory, that can be used to explore different energy functions as models for non-equilibrium behavior of a system, and apply the method to atypical grain boundary behavior.
||Planned: Supplemental Proceedings volume